High Thermoelectric Performance of a Novel Layered Structure CdSbX3 (X = S and Se)

IF 2.2 4区 工程技术 Q3 ENGINEERING, ELECTRICAL & ELECTRONIC
Marwa Haouam, Ali Hamidani, Nor Rebah, Kamel Zanat
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Abstract

In this work, based on first-principles calculations and Boltzmann transport theory, we have investigated the structural, electronic, mechanical, and thermoelectric properties of \(\hbox {CdSbS}_{3}\) and \(\hbox {CdSbSe}_{3}\) compounds, which are two novel members of the \(\hbox {MAX}_{3}\) family. We found that these compounds are semiconductors with a narrow band gap. In addition, they are both mechanically, dynamically, and thermodynamically stable. The results show that their interlayer distances are wider than almost all transition metal dichalcogenide compounds. Furthermore, we report that the lattice thermal conductivity,\(\kappa _{\text{l}}\), at room temperature for \(\hbox {CdSbS}_{3}\) is 0.53 W m−1 K−1 and 0.13 W m−1 K−1 for \(\hbox {CdSbSe}_{3}\). This latter value is similar to that of \(\hbox {ZnPSe}_{3}\), which was found to be lower than all other 2D materials. More remarkably, the thermoelectric figure of merit of \(\hbox {CdSbS}_{3}\) reaches as high as 2.34 at 1400 K and 2.68 for \(\hbox {CdSbSe}_{3}\) at 850 K, which is a record high value at this temperature.

Abstract Image

新型层状结构CdSbX3 (X = S和Se)的高热电性能
在这项工作中,基于第一性原理计算和玻尔兹曼输运理论,我们研究了\(\hbox {CdSbS}_{3}\)和\(\hbox {CdSbSe}_{3}\)化合物的结构、电子、机械和热电性质,它们是\(\hbox {MAX}_{3}\)家族的两个新成员。我们发现这些化合物是具有窄带隙的半导体。此外,它们在力学、动力学和热力学上都是稳定的。结果表明,它们的层间距比几乎所有的过渡金属二硫族化合物都要宽。此外,我们报告了\(\hbox {CdSbS}_{3}\)在室温下的晶格导热系数\(\kappa _{\text{l}}\)为0.53 W m−1 K−1,\(\hbox {CdSbSe}_{3}\)为0.13 W m−1 K−1。后一个值与\(\hbox {ZnPSe}_{3}\)相似,发现它比所有其他2D材料都要低。更值得注意的是,\(\hbox {CdSbS}_{3}\)在1400 K时的热电优值高达2.34,\(\hbox {CdSbSe}_{3}\)在850 K时的热电优值高达2.68,这是该温度下的最高记录。
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来源期刊
Journal of Electronic Materials
Journal of Electronic Materials 工程技术-材料科学:综合
CiteScore
4.10
自引率
4.80%
发文量
693
审稿时长
3.8 months
期刊介绍: The Journal of Electronic Materials (JEM) reports monthly on the science and technology of electronic materials, while examining new applications for semiconductors, magnetic alloys, dielectrics, nanoscale materials, and photonic materials. The journal welcomes articles on methods for preparing and evaluating the chemical, physical, electronic, and optical properties of these materials. Specific areas of interest are materials for state-of-the-art transistors, nanotechnology, electronic packaging, detectors, emitters, metallization, superconductivity, and energy applications. Review papers on current topics enable individuals in the field of electronics to keep abreast of activities in areas peripheral to their own. JEM also selects papers from conferences such as the Electronic Materials Conference, the U.S. Workshop on the Physics and Chemistry of II-VI Materials, and the International Conference on Thermoelectrics. It benefits both specialists and non-specialists in the electronic materials field. A journal of The Minerals, Metals & Materials Society.
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